Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:49:19 UTC |
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Update Date | 2021-09-26 23:03:28 UTC |
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HMDB ID | HMDB0251463 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Phosphorus pentoxide |
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Description | diphosphooxidane belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Based on a literature review very few articles have been published on diphosphooxidane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphorus pentoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphorus pentoxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/O5P2/c1-6(2)5-7(3)4 |
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Synonyms | Value | Source |
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Diphosphonic acid | Generator |
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Chemical Formula | O5P2 |
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Average Molecular Weight | 141.943 |
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Monoisotopic Molecular Weight | 141.922097096 |
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IUPAC Name | diphosphooxidane |
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Traditional Name | diphosphooxidane |
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CAS Registry Number | Not Available |
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SMILES | O=P(=O)OP(=O)=O |
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InChI Identifier | InChI=1S/O5P2/c1-6(2)5-7(3)4 |
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InChI Key | YWEUIGNSBFLMFL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. |
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Kingdom | Inorganic compounds |
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Super Class | Homogeneous non-metal compounds |
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Class | Other non-metal organides |
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Sub Class | Other non-metal oxides |
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Direct Parent | Other non-metal oxides |
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Alternative Parents | |
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Substituents | - Other non-metal oxide
- Inorganic oxide
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Molecular Framework | Not Available |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 118.229 | 30932474 | DeepCCS | [M-H]- | 115.427 | 30932474 | DeepCCS | [M-2H]- | 151.701 | 30932474 | DeepCCS | [M+Na]+ | 126.382 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Phosphorus pentoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9500000000-bd7b1f0a1e62c22706a7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phosphorus pentoxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 10V, Positive-QTOF | splash10-0006-0900000000-5eb8b687f57b243e989c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 20V, Positive-QTOF | splash10-0006-0900000000-5eb8b687f57b243e989c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 40V, Positive-QTOF | splash10-0006-0900000000-5eb8b687f57b243e989c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 10V, Negative-QTOF | splash10-0006-0900000000-06882c20b6985735a009 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 20V, Negative-QTOF | splash10-0006-0900000000-06882c20b6985735a009 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 40V, Negative-QTOF | splash10-0006-0900000000-06882c20b6985735a009 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 10V, Positive-QTOF | splash10-0006-0900000000-94a80065c35e9c49c208 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 20V, Positive-QTOF | splash10-0006-0900000000-94a80065c35e9c49c208 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phosphorus pentoxide 40V, Positive-QTOF | splash10-03di-9000000000-6f861efe8151f95e430e | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4885620 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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